5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 185296
• 分子式: C31H30N4O7
• 平均质量: 570.5925
• 单一同位素质量: 570.21144932
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30N4O7/c1-40-23-8-6-22(7-9-23)35-29(38)31(28(37)32-30(35)39,13-19-5-10-25-26(12-19)42-18-41-25)17-33-14-20-11-21(16-33)24-3-2-4-27(36)34(24)15-20/h2-10,12,20-21H,11,13-18H2,1H3,(H,32,37,39)
• InChIKey: NTWGEIYDHYAVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164241206
• PubChem CID: 16396247

理论计算性质

• Acid pKa: 7.7822657
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.223995
• LogD (pH = 7.4): 0.07837088
• Log P: 0.5034356
• 摩尔折射率: 152.3871 cm^3
• 极化性: 58.081367 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds